[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium

C8H12NO3+ — CID 6921839

IUPAC[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium
SMILES[NH3+]C[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m1/s1
InChIKeySFLSHLFXELFNJZ-MRVPVSSYSA-O
MW170.19 g/mol
LogP-0.63
Rot. Bonds2

About [(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium

[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium (PubChem CID 6921839) has the molecular formula C8H12NO3+ and a molecular weight of 170.19 g/mol. Its IUPAC name is [(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium.

Molecular Properties

Compound Name[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium
PubChem CID6921839
Molecular FormulaC8H12NO3+
Molecular Weight170.19 g/mol
Exact Mass170.08
IUPAC Name[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium
SMILES[NH3+]C[C@@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m1/s1
InChIKeySFLSHLFXELFNJZ-MRVPVSSYSA-O
XLogP-0.63
TPSA88.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium;2,3,4-trihydroxy-4-oxobutanoate;hydrate
CID 517292
4-(2-fluoro-1-hydroxyethyl)benzene-1,2-diol
CID 130033907
potassium;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydride
CID 173424167
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
CID 162227064
4-[4-(3,4-dihydroxyphenyl)-4-hydroxybutyl]benzene-1,2-diol
CID 57005923
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroiodide
CID 71478439
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrobromide
CID 71478438
4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol;(2R,3R)-2,3-dihydroxybutanedioate
CID 154731044
(2R,3R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 6999032
sodium;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;chloride
CID 174756001
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;sulfuric acid
CID 67900579

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium?
The IUPAC name of [(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium (CID 6921839) is [(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium.
What is the SMILES notation for [(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium?
The canonical SMILES for [(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium is [NH3+]C[C@@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of [(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium?
The InChIKey is SFLSHLFXELFNJZ-MRVPVSSYSA-O. The full InChI is InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m1/s1.
What are the key properties of [(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium?
[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium has a molecular weight of 170.19 g/mol, XLogP of -0.63, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]azanium is sourced from PubChem (CID 6921839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).